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138621-85-9 | Docosanoic acid, 2-(4-bromophenyl)-2-oxoethyl ester
CAS No: 138621-85-9 Catalog No: AG0018W0 MDL No:
Product Description
Catalog Number:
AG0018W0
Chemical Name:
Docosanoic acid, 2-(4-bromophenyl)-2-oxoethyl ester
CAS Number:
138621-85-9
Molecular Formula:
C30H49BrO3
Molecular Weight:
537.6123
IUPAC Name:
[2-(4-bromophenyl)-2-oxoethyl] docosanoate
InChI:
InChI=1S/C30H49BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)34-26-29(32)27-22-24-28(31)25-23-27/h22-25H,2-21,26H2,1H3
InChI Key:
ZBZAJDMUKZNNDS-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccc(cc1)Br
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
536.287g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
537.623g/mol
Monoisotopic Mass:
536.287g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.8
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